[5-({[2-(dimethylamino)ethyl][(3-methylthiophen-2-yl)methyl]amino}methyl)furan-2-yl]methanol

• ChemBase编号: 752252
• 分子式: C16H24N2O2S
• 平均质量: 308.43896
• 单一同位素质量: 308.15584902
• SMILES: c1(c(ccs1)C)CN(Cc1oc(cc1)CO)CCN(C)C
• Canonical SMILES: OCc1ccc(o1)CN(Cc1sccc1C)CCN(C)C
• InChI: InChI=1S/C16H24N2O2S/c1-13-6-9-21-16(13)11-18(8-7-17(2)3)10-14-4-5-15(12-19)20-14/h4-6,9,19H,7-8,10-12H2,1-3H3
• InChIKey: YKTVEGABMYFPFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [5-({[2-(dimethylamino)ethyl][(3-methylthiophen-2-yl)methyl]amino}methyl)furan-2-yl]methanol
• IUPAC传统名: [5-({[2-(dimethylamino)ethyl][(3-methylthiophen-2-yl)methyl]amino}methyl)furan-2-yl]methanol
• 别名: [5-({[2-(dimethylamino)ethyl][(3-methyl-2-thienyl)methyl]amino}methyl)-2-furyl]methanol

理论计算性质

JChem

• Acid pKa: 13.726017
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0451151
• LogD (pH = 7.4): 0.52983916
• Log P: 2.296961
• 摩尔折射率: 88.2478 cm^3
• 极化性: 33.749084 Å^3
• 极化表面积: 39.85 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.38
• LOG S: -2.47
• 极化表面积: 39.85 Å^2
• 可自由旋转的化学键: 8